Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00352235" target="_blank" >RIV/61388963:_____/10:00352235 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388980:_____/10:00352235

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components

Popis výsledku v původním jazyce

The CCSD(T)/(CBS) interaction energy for the diborane...benzene complex in a stacking geometry exhibiting a B2H...pi hydrogen bond was calculated to be -4.0 kcal.mol-1. The DFTSAPT/ CBS approach, which reproduce the CCSD(T)/CBS data asserted that the stabilizing component was dispersion, followed by electrostatics. Furthermore, the CB11H12 -...benzene complex exhibited two minima: the first stacked above the plane of the benzene ring with a C-H...pi hydrogen bond and the second planar, in which the carborane cage bound to benzene via five B-H...H-C dihydrogen bonds. The DFT-SAPT/CBS calculations revealed that binding motifs were stabilized by dispersion followed by electrostatic terms, with the planar complex being 1.4 kcal.mol-1 more stable than the stacked one. The dianionic B12H12 2- interacted with benzene only in the planar geometry, similarly as smaller anions do. The stabilization energy was composed of dispersion and slightly smaller electrostatic and induction terms.

Název v anglickém jazyce

Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components

Popis výsledku anglicky

The CCSD(T)/(CBS) interaction energy for the diborane...benzene complex in a stacking geometry exhibiting a B2H...pi hydrogen bond was calculated to be -4.0 kcal.mol-1. The DFTSAPT/ CBS approach, which reproduce the CCSD(T)/CBS data asserted that the stabilizing component was dispersion, followed by electrostatics. Furthermore, the CB11H12 -...benzene complex exhibited two minima: the first stacked above the plane of the benzene ring with a C-H...pi hydrogen bond and the second planar, in which the carborane cage bound to benzene via five B-H...H-C dihydrogen bonds. The DFT-SAPT/CBS calculations revealed that binding motifs were stabilized by dispersion followed by electrostatic terms, with the planar complex being 1.4 kcal.mol-1 more stable than the stacked one. The dianionic B12H12 2- interacted with benzene only in the planar geometry, similarly as smaller anions do. The stabilization energy was composed of dispersion and slightly smaller electrostatic and induction terms.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

114

Číslo periodika v rámci svazku

42

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

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Kód UT WoS článku

000283106200037

EID výsledku v databázi Scopus

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